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PUBCHEM-ZINC04556988

 MMsINC code: MMs03133725
Type: Neutral
Formula: C10H14N2O6
SMILES:   O1C(CO)C(OC)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C10H14N2O6/c1-17-8-5(4-13)18-9(7(8)15)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.23 g/mol  logS: -0.21683  SlogP: -1.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072002  Sterimol/B1: 2.30038  Sterimol/B2: 2.78825  Sterimol/B3: 3.67332
  Sterimol/B4: 6.43042  Sterimol/L: 13.4261 
 
 Surface and Volume Properties
  Accessible surface: 441.432  Positive charged surface: 298.858  Negative charged surface: 142.574  Volume: 216.375
  Hydrophobic surface: 228.219  Hydrophilic surface: 213.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.